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COSMO-RS-based extractant screening for phenol extraction as model system / Bernhard Burghoff in Industrial & engineering chemistry research, Vol. 47 n°12 (Juin 2008) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 47 n°12 (Juin 2008) . - p. 4263–4269 Titre : COSMO-RS-based extractant screening for phenol extraction as model system Type de document : texte imprimé Auteurs : Bernhard Burghoff, Auteur ; Earl L. V. Goetheer, Auteur ; Andre B. de Haan, Auteur Année de publication : 2008 Article en page(s) : p. 4263–4269 Note générale : Bibliogr. p. 4268-4269 Langues : Anglais (eng) Mots-clés : Phenol  extraction;  COSMO-RS;  Molecular  variations Résumé : The focus of this investigation is the development of a fast and reliable extractant screening approach. Phenol extraction is selected as the model process. A quantum chemical conductor-like screening model for real solvents (COSMO-RS) is combined with molecular design considerations. For this purpose, phenol distribution coefficients KD of known phenol extractants are determined experimentally and in silico. Molecular variations of different extractants are tested concerning their effect on KD to facilitate extractant improvement. It is shown that KD depends on the molecular structure of the extractant. Calculations with COSMO-RS provide a qualitative trend of simulated extraction efficiency and even a quantitatively correct description of KD. The simulations for alkylamine components are, however, not accurate, which is a well-known problem. During the screening process, phosphorus containing aliphatic substances, especially the trialkylphosphine oxide compound Cyanex 923, were determined as the most promising phenol extractants, which agrees with the state of the art. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie7017405 [article] COSMO-RS-based extractant screening for phenol extraction as model system [texte imprimé] / Bernhard Burghoff, Auteur ; Earl L. V. Goetheer, Auteur ; Andre B. de Haan, Auteur . - 2008 . - p. 4263–4269. Bibliogr. p. 4268-4269 Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 n°12 (Juin 2008) . - p. 4263–4269 Mots-clés : Phenol  extraction;  COSMO-RS;  Molecular  variations Résumé : The focus of this investigation is the development of a fast and reliable extractant screening approach. Phenol extraction is selected as the model process. A quantum chemical conductor-like screening model for real solvents (COSMO-RS) is combined with molecular design considerations. For this purpose, phenol distribution coefficients KD of known phenol extractants are determined experimentally and in silico. Molecular variations of different extractants are tested concerning their effect on KD to facilitate extractant improvement. It is shown that KD depends on the molecular structure of the extractant. Calculations with COSMO-RS provide a qualitative trend of simulated extraction efficiency and even a quantitatively correct description of KD. The simulations for alkylamine components are, however, not accurate, which is a well-known problem. During the screening process, phosphorus containing aliphatic substances, especially the trialkylphosphine oxide compound Cyanex 923, were determined as the most promising phenol extractants, which agrees with the state of the art. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie7017405

Ionic liquid screening for ethylbenzene/styrene separation by extractive distillation / Mark T.G. Jongmans in Industrial & engineering chemistry research, Vol. 50 N° 18 (Septembre 2011) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 50 N° 18 (Septembre 2011) . - pp. 10800–10810 Titre : Ionic liquid screening for ethylbenzene/styrene separation by extractive distillation Type de document : texte imprimé Auteurs : Mark T.G. Jongmans, Auteur ; Boelo Schuur, Auteur ; Andre B. de Haan, Auteur Année de publication : 2011 Article en page(s) : pp. 10800–10810 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Ionic  liquid Résumé : The separation of ethylbenzene from styrene by distillation is very energy-intensive, because of the low relative volatility (1.3–1.4). Extractive distillation is a promising alternative to separate the close boiling mixture, in which the solvent selection is crucial for the process feasibility. In this work, an ionic liquid screening study by liquid–liquid equilibrium (LLE) experiments has been performed to investigate whether ionic liquids (ILs) show potential to separate ethylbenzene from styrene by extractive distillation. The screening method by LLE experiments was validated by VLE experiments for several ILs. The performance of the ILs was compared with the benchmark solvent sulfolane, which displays a selectivity of 1.6. Several ILs outperform sulfolane with selectivities up to 2.6. From the results of the LLE experiments, it was concluded that there is a clear tradeoff between capacity and selectivity. ILs with a high capacity usually have a low selectivity, whereas ILs with high selectivity exhibit low capacity. Both cation and anion structure strongly influence the performance. The highest selectivities (2.4–2.6) were obtained with ILs containing aromatic cations, and anions with localized electrons. The largest capacities (0.45–0.6 for styrene) were obtained for ionic liquids with delocalized electrons in the anion and large alkyl chain length in both cation and anion. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie2011627 [article] Ionic liquid screening for ethylbenzene/styrene separation by extractive distillation [texte imprimé] / Mark T.G. Jongmans, Auteur ; Boelo Schuur, Auteur ; Andre B. de Haan, Auteur . - 2011 . - pp. 10800–10810. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 50 N° 18 (Septembre 2011) . - pp. 10800–10810 Mots-clés : Ionic  liquid Résumé : The separation of ethylbenzene from styrene by distillation is very energy-intensive, because of the low relative volatility (1.3–1.4). Extractive distillation is a promising alternative to separate the close boiling mixture, in which the solvent selection is crucial for the process feasibility. In this work, an ionic liquid screening study by liquid–liquid equilibrium (LLE) experiments has been performed to investigate whether ionic liquids (ILs) show potential to separate ethylbenzene from styrene by extractive distillation. The screening method by LLE experiments was validated by VLE experiments for several ILs. The performance of the ILs was compared with the benchmark solvent sulfolane, which displays a selectivity of 1.6. Several ILs outperform sulfolane with selectivities up to 2.6. From the results of the LLE experiments, it was concluded that there is a clear tradeoff between capacity and selectivity. ILs with a high capacity usually have a low selectivity, whereas ILs with high selectivity exhibit low capacity. Both cation and anion structure strongly influence the performance. The highest selectivities (2.4–2.6) were obtained with ILs containing aromatic cations, and anions with localized electrons. The largest capacities (0.45–0.6 for styrene) were obtained for ionic liquids with delocalized electrons in the anion and large alkyl chain length in both cation and anion. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie2011627

Ionic liquids for aromatics extraction. present status and future outlook / G. Wytze Meindersma in Industrial & engineering chemistry research, Vol. 49 N° 16 (Août 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 16 (Août 2010) . - pp. 7530–7540 Titre : Ionic liquids for aromatics extraction. present status and future outlook Type de document : texte imprimé Auteurs : G. Wytze Meindersma, Auteur ; Antje R. Hansmeier, Auteur ; Andre B. de Haan, Auteur Année de publication : 2010 Article en page(s) : pp. 7530–7540 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Ionic  Liquids Résumé : Ionic liquids (ILs) can be used to replace conventional solvents in liquid−liquid extractions of aromatic hydrocarbons. An IL-based extraction process requires fewer process steps and less energy consumption, provided that the mass-based aromatic distribution coefficient and/or the aromatic/aliphatic selectivity are higher than those of the current state-of-the-art solvents such as sulfolane. Only a small number of ionic liquids are able to combine higher mass-based distribution coefficients with selectivities comparable to or higher than those of sulfolane. The most suitable ILs from our analysis are [bmim]C(CN)3, [3-mebupy]N(CN)2, [3-mebupy]C(CN)3, and [3-mebupy]B(CN)4. The mass-based distribution coefficients with these four ILs for benzene, toluene, and p-xylene are factors of 1.2−2.5 higher than those with sulfolane, and the aromatic/aliphatic selectivities are up to a factor of 1.9 higher than with sulfolane. Based on the performed analysis, it can be concluded that industrial application of ILs for aromatics extraction has not yet materialized because only four of the total of 121 investigated ILs are considered suitable for aromatic/aliphatic separation. Most of the reported ILs do not provide higher mass-based aromatic distribution coefficients and/or higher aromatic/aliphatic selectivities than those achieved by conventional solvents such as sulfolane. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie100703p [article] Ionic liquids for aromatics extraction. present status and future outlook [texte imprimé] / G. Wytze Meindersma, Auteur ; Antje R. Hansmeier, Auteur ; Andre B. de Haan, Auteur . - 2010 . - pp. 7530–7540. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 16 (Août 2010) . - pp. 7530–7540 Mots-clés : Ionic  Liquids Résumé : Ionic liquids (ILs) can be used to replace conventional solvents in liquid−liquid extractions of aromatic hydrocarbons. An IL-based extraction process requires fewer process steps and less energy consumption, provided that the mass-based aromatic distribution coefficient and/or the aromatic/aliphatic selectivity are higher than those of the current state-of-the-art solvents such as sulfolane. Only a small number of ionic liquids are able to combine higher mass-based distribution coefficients with selectivities comparable to or higher than those of sulfolane. The most suitable ILs from our analysis are [bmim]C(CN)3, [3-mebupy]N(CN)2, [3-mebupy]C(CN)3, and [3-mebupy]B(CN)4. The mass-based distribution coefficients with these four ILs for benzene, toluene, and p-xylene are factors of 1.2−2.5 higher than those with sulfolane, and the aromatic/aliphatic selectivities are up to a factor of 1.9 higher than with sulfolane. Based on the performed analysis, it can be concluded that industrial application of ILs for aromatics extraction has not yet materialized because only four of the total of 121 investigated ILs are considered suitable for aromatic/aliphatic separation. Most of the reported ILs do not provide higher mass-based aromatic distribution coefficients and/or higher aromatic/aliphatic selectivities than those achieved by conventional solvents such as sulfolane. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie100703p